methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C22H25NO8S — CID 54648042

About methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 54648042) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• PubChem CID: 54648042
• Molecular Formula: C22H25NO8S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.13
• IUPAC Name: methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1
• InChI: InChI=1S/C22H25NO8S/c1-28-14-4-6-16(7-5-14)32(26,27)23-13-3-8-19-17(9-13)18-10-15(11-21(25)29-2)30-20(12-24)22(18)31-19/h3-9,15,18,20,22-24H,10-12H2,1-2H3/t15-,18-,20-,22+/m0/s1
• InChIKey: WYEDUFWRPDFXLO-DKWQAAHISA-N
• XLogP: 2.05
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 54648042) is methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1.

What is the InChIKey of methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The InChIKey is WYEDUFWRPDFXLO-DKWQAAHISA-N. The full InChI is InChI=1S/C22H25NO8S/c1-28-14-4-6-16(7-5-14)32(26,27)23-13-3-8-19-17(9-13)18-10-15(11-21(25)29-2)30-20(12-24)22(18)31-19/h3-9,15,18,20,22-24H,10-12H2,1-2H3/t15-,18-,20-,22+/m0/s1.

What are the key properties of methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 463.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 54648042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).